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PUBCHEM-ZINC05362204

 MMsINC code: MMs03249002
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(C(n1nnc2c1cccc2)(Cc1ccccc1)C1(O)CCCCC1)C
InChI:   InChI=1/C21H25N3OS/c1-26-21(16-17-10-4-2-5-11-17,20(25)14-8-3-9-15-20)24-19-13-7-6-12-18(19)22-23-24/h2,4-7,10-13,25H,3,8-9,14-16H2,1H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.19648  SlogP: 4.69647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295125  Sterimol/B1: 2.3733  Sterimol/B2: 3.17062  Sterimol/B3: 6.6154
  Sterimol/B4: 8.49526  Sterimol/L: 14.0748 
 
 Surface and Volume Properties
  Accessible surface: 564.36  Positive charged surface: 323.973  Negative charged surface: 240.388  Volume: 355.125
  Hydrophobic surface: 497.586  Hydrophilic surface: 66.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.